GENERAL INFO

Title: 000098158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1531.99600306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2840 3.8049 -5.4531 6.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0743 -178.4423 -205.9410 -3.1575 -11.5195 18.1816

JOB |

Energies

Energy Value Units
SCF Done: -1531.99600175 Eh
Zero-point correction 0.468598 Eh
Thermal correction to Energy 0.500991 Eh
Thermal correction to Enthalpy 0.501935 Eh
Thermal correction to Gibbs Free Energy 0.397808 Eh
Sum of electronic and zero-point Energies -1531.527404 Eh
Sum of electronic and thermal Energies -1531.495011 Eh
Sum of electronic and thermal Enthalpies -1531.494067 Eh
Sum of electronic and thermal Free Energies -1531.598194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0823 -3.8491 5.4283 6.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2219 -181.2669 -204.3373 2.0762 13.3356 19.9252

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